Metabolite alpha-Hydroxyalprazolam

Name

alpha-Hydroxyalprazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

External IDs

U-40125

UNII

V7J2Z5Y50U

CAS number

37115-43-8

Weight

Average: 324.764
Monoisotopic: 324.077788765

Chemical Formula

C₁₇H₁₃ClN₄O

InChI Key

ZURUZYHEEMDQBU-UHFFFAOYSA-N

InChI

InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

IUPAC Name

{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

SMILES

OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4j-3091000000-e7762ed5dd501c19ee15
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-dc6b743d03fd71a35dc8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0093000000-80adc90f8d3c6a3b5eb3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-7ea87ed50f9f085f68a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-9034000000-572ac7e639be37582b1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-6b7d9933d913cb201647
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-9080000000-9a3938783d801c4c950a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.9557094	predicted	DarkChem Lite v0.1.0
[M-H]-	170.30229	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.1494094	predicted	DarkChem Lite v0.1.0
[M+H]+	172.66028	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.8495094	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.60385	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties